In many applications, such as macromolecular structural studies, drug discovery, diagnostic development, detergent design, polymer chemistry, polymer physics, and polymer science, large volumes of physical data are acquired relating to (i) the physical properties of residues of complex molecules and (ii) physical properties shared between discrete groups of atoms, such as residues, in such complex molecules. Examples of the former physical properties include, but are not limited to, accessible surface area, solvent-excluded surface area, electrical charge, hydrophobicity, hydrophilicity, polarity, aromaticity, molecular weight and volume. Examples of the latter include physical properties include, but are not limited to, hydrogen bonds, close hydrogen bonds, carbon-carbon contacts, carbon-nitrogen contacts, carbon-oxygen contacts, carbon-sulfur contacts, π-π interactions, and π-cation interactions.
Moreover, complex molecules typically have many discrete groups of atoms, termed particles herein, and adopt unique complex three-dimensional conformations. This makes visualization of the above-identified physical data challenging. Thus, given the above background, what is needed in the art are improved systems and methods for visualizing relational data associated with the physical properties of particles of complex molecules.